(Z,1R)-3-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-en-1-ol

C16H15NO3S — CID 10851832

IUPAC(Z,1R)-3-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-en-1-ol
SMILESCc1ccc(S/C(=C\[C@@H](O)c2ccccc2)[N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO3S/c1-12-7-9-14(10-8-12)21-16(17(19)20)11-15(18)13-5-3-2-4-6-13/h2-11,15,18H,1H3/b16-11-/t15-/m1/s1
InChIKeyXPZHCDMYSMWTER-DFSFMLJYSA-N
MW301.37 g/mol
LogP3.94
Rot. Bonds5

About (Z,1R)-3-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-en-1-ol

(Z,1R)-3-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-en-1-ol (PubChem CID 10851832) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is (Z,1R)-3-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-en-1-ol.

Molecular Properties

Compound Name(Z,1R)-3-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-en-1-ol
PubChem CID10851832
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name(Z,1R)-3-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-en-1-ol
SMILESCc1ccc(S/C(=C\[C@@H](O)c2ccccc2)[N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO3S/c1-12-7-9-14(10-8-12)21-16(17(19)20)11-15(18)13-5-3-2-4-6-13/h2-11,15,18H,1H3/b16-11-/t15-/m1/s1
InChIKeyXPZHCDMYSMWTER-DFSFMLJYSA-N
XLogP3.94
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,1R)-3-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-en-1-ol?
The IUPAC name of (Z,1R)-3-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-en-1-ol (CID 10851832) is (Z,1R)-3-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-en-1-ol.
What is the SMILES notation for (Z,1R)-3-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-en-1-ol?
The canonical SMILES for (Z,1R)-3-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-en-1-ol is Cc1ccc(S/C(=C\[C@@H](O)c2ccccc2)[N+](=O)[O-])cc1.
What is the InChIKey of (Z,1R)-3-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-en-1-ol?
The InChIKey is XPZHCDMYSMWTER-DFSFMLJYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-12-7-9-14(10-8-12)21-16(17(19)20)11-15(18)13-5-3-2-4-6-13/h2-11,15,18H,1H3/b16-11-/t15-/m1/s1.
What are the key properties of (Z,1R)-3-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-en-1-ol?
(Z,1R)-3-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-en-1-ol has a molecular weight of 301.37 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1R)-3-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-en-1-ol is sourced from PubChem (CID 10851832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).